4-Acetylphenyl isocyanate

C₉H₇NO₂CAS 49647-20-3161.16 g/mol

Open in Covalent MOL file

Isocyanate Ketone

Properties

Molecular formula: C₉H₇NO₂
Molar mass: 161.16 g/mol
Exact mass: 161.0477 Da
logP: 1.86Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

49647-20-3

SMILES

CC(=O)C1=CC=C(C=C1)N=C=O

InChIKey

MOZSVHZOUDIZMF-UHFFFAOYSA-N

InChI

InChI=1S/C9H7NO2/c1-7(12)8-2-4-9(5-3-8)10-6-11/h2-5H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Acetylphenyl isocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Acetylphenyl isocyanate23138-64-967 % similar 1-(4-Isothiocyanatophenyl)ethan-1-one2131-57-966 % similar 1,4-Diacetylbenzene1009-61-658 % similar p-Phenylene diisocyanate104-49-458 % similar N-(4-Acetylphenyl)acetamide2719-21-353 % similar 4,4'-Diacetylbiphenyl787-69-952 % similar 4-Methylphenyl isocyanate622-58-252 % similar P-Chloroacetophenone99-91-252 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Phenyl-5(4H)-isoxazolone1076-59-1 8-Hydroxyquinoline N-oxide1127-45-3 7-Methylisatin1127-59-9 Methyl 4-cyanobenzoate1129-35-7 Azlactone1199-01-5 Methyl m-cyanobenzoate13531-48-1 Indole-2-carboxylic acid1477-50-5 8-Hydroxy-1H-quinolin-2-one15450-76-7

Elsewhere

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